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La2ErSc

Alexandria ALEX

Alex-ID: agm005648017 · Space group: C2/m (#12)

Basic Information

Formula
La2ErSc
Alex-ID
agm005648017
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
257.29
ų
Cell a
3.6725
Å
Cell b
6.0670
Å
Cell c
12.5176
Å
α angle
110.92
°
β angle
98.44
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2ErSc
La
4.00 · 50.0%
Er
2.00 · 25.0%
Sc
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0474
eV/atom
Formation energy
0.0437
eV/atom
Corrected total energy
-41.1485
eV
Raw total energy
-41.1485
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0051
eV
DOS at Fermi level
10.8513
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_4713_spg12

Decomposition

La7Er LaEr2 Sc

Computed at

2023-07-14 19:21:03.033587

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005648017).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005648017
data_agm005648017
_cell_length_a     3.67248
_cell_length_b     6.06703
_cell_length_c     12.51758
_cell_angle_alpha  110.91910
_cell_angle_beta   98.44251
_cell_angle_gamma  89.98716
_cell_volume       257.28641
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  La1 La 0.81326 0.66548 0.62578 1.00000
  La2 La 0.18674 0.33450 0.37422 1.00000
  La3 La 0.06929 0.77332 0.13672 1.00000
  La4 La 0.93071 0.22666 0.86328 1.00000
  Er1 Er 0.55998 0.26553 0.11845 1.00000
  Er2 Er 0.44002 0.73445 0.88155 1.00000
  Sc1 Sc 0.30557 0.16066 0.61087 1.00000
  Sc2 Sc 0.69443 0.83933 0.38913 1.00000
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